return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-94.327674
Energy at 298.15K-94.330588
HF Energy-93.998102
Nuclear repulsion energy32.614253
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3631 3631 29.16      
2 A' 3493 3493 0.31      
3 A' 2931 2931 113.67      
4 A' 1713 1713 31.02      
5 A' 1439 1439 27.71      
6 A' 1405 1405 16.16      
7 A' 1079 1079 16.24      
8 A" 1149 1149 10.44      
9 A" 799 799 155.46      

Unscaled Zero Point Vibrational Energy (zpe) 8819.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8819.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/daug-cc-pVDZ
ABC
6.69522 1.11569 0.95633

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.795 0.000
N2 0.064 -0.530 0.000
H3 -1.017 1.092 0.000
H4 -0.764 -1.125 0.000
H5 0.949 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32421.12122.09072.0250
N21.32421.94921.01981.0149
H31.12121.94922.23222.8905
H42.09071.01982.23221.7152
H52.02501.01492.89051.7152

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.745 C1 N2 H5 119.342
N2 C1 H3 105.406 H4 N2 H5 114.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability